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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -129.9161409 | -130.2730150 | 0.3568741 | 0.0000000 | 130.2730150 | ||||||
cm-1 | 3553.5 | 3049.8 | 503.7 | ||||||||
eV | -3535.198 | 0.441 | -3534.757 | -3544.909 | 0.378 | -3544.531 | 9.711 | 0.062 | 9.773 | 0.000 | 3544.909 |